4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]butanamide

C27H24N6O2 — CID 55991293

IUPAC4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]butanamide
SMILESO=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccccc1-c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C27H24N6O2/c34-24(15-16-25(35)33-18-17-22(32-33)19-9-3-1-4-10-19)28-23-14-8-7-13-21(23)27-29-26(30-31-27)20-11-5-2-6-12-20/h1-14H,15-18H2,(H,28,34)(H,29,30,31)
InChIKeyNRRAMIHBKBOLME-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.49
Rot. Bonds7

About 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]butanamide

4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]butanamide (PubChem CID 55991293) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]butanamide.

Molecular Properties

Compound Name4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]butanamide
PubChem CID55991293
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]butanamide
SMILESO=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccccc1-c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C27H24N6O2/c34-24(15-16-25(35)33-18-17-22(32-33)19-9-3-1-4-10-19)28-23-14-8-7-13-21(23)27-29-26(30-31-27)20-11-5-2-6-12-20/h1-14H,15-18H2,(H,28,34)(H,29,30,31)
InChIKeyNRRAMIHBKBOLME-UHFFFAOYSA-N
XLogP4.49
TPSA103.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]butanamide?
The IUPAC name of 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]butanamide (CID 55991293) is 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]butanamide.
What is the SMILES notation for 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]butanamide?
The canonical SMILES for 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]butanamide is O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccccc1-c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]butanamide?
The InChIKey is NRRAMIHBKBOLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2/c34-24(15-16-25(35)33-18-17-22(32-33)19-9-3-1-4-10-19)28-23-14-8-7-13-21(23)27-29-26(30-31-27)20-11-5-2-6-12-20/h1-14H,15-18H2,(H,28,34)(H,29,30,31).
What are the key properties of 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]butanamide?
4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]butanamide has a molecular weight of 464.53 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]butanamide is sourced from PubChem (CID 55991293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).